Crystallography Open Database

Information card for entry 4083453

Preview

Coordinates	4083453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H37 Co I O2 P3
Calculated formula	C31 H37 Co I O2 P3
SMILES	c1(ccccc1)[P]1(c2ccccc2)[Co]2(C(CO1)CO[P]2(c1ccccc1)c1ccccc1)(C)(I)[P](C)(C)C
Title of publication	Activation of sp3Carbon−Hydrogen Bonds by Cobalt and Iron Complexes and Subsequent C−C Bond Formation
Authors of publication	Xu, Guoqiang; Sun, Hongjian; Li, Xiaoyan
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	20
Pages of publication	6090
a	20.7214 ± 0.001 Å
b	20.7214 ± 0.001 Å
c	39.396 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	14649.4 ± 1.8 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1351
Weighted residual factors for all reflections included in the refinement	0.1464
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178723 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/34.	4083453.cif
114899	2014-05-30	cif/ Adding structures of 4083453 via cif-deposit CGI script.	4083453.cif